Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 31 3 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.35000000000 -6.05131932100 2P 2 1 6.00 0.00000000000 1.45000000000 -3.60873059800 3S 3 0 1.70 0.00000000000 1.35000000000 -0.48505677500 0 Version Number Mg Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 10.00000000000 Z valence -125.08981684000 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 821 Number of points in mesh 3 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 6.00 3S 0 1.70 0.00000000000E+00 4.76837594689E-09 9.65746390557E-09 1.46703197152E-08 1.98100765738E-08 2.50799469967E-08 3.04832248246E-08 3.60232872819E-08 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6.81577589093E-05 7.34675822605E-05 7.91909395188E-05 8.53600313885E-05 9.20095676160E-05 9.91769529986E-05 1.06902510652E-04 1.15229700250E-04 1.24205362066E-04 1.33879991071E-04 1.44307996433E-04 1.55548038983E-04 1.67663335132E-04 1.80722021476E-04 1.94797546956E-04 2.09969059599E-04 2.26321881502E-04 2.43947966535E-04 2.62946421492E-04 2.83424077631E-04 3.05496054299E-04 3.29286447098E-04 3.54928997634E-04 3.82567845992E-04 4.12358356509E-04 4.44467958058E-04 4.79077115469E-04 5.16380322155E-04 5.56587186477E-04 5.99923632694E-04 6.46633119726E-04 6.96978055514E-04 7.51241230249E-04 8.09727409937E-04 8.72765054998E-04 9.40708119704E-04 1.01393807590E-03 1.09286601522E-03 1.17793494534E-03 1.26962229400E-03 1.36844251141E-03 1.47495001341E-03 1.58974221421E-03 1.71346287425E-03 1.84680570601E-03 1.99051817541E-03 2.14540571718E-03 2.31233618053E-03 2.49224463102E-03 2.68613858121E-03 2.89510350079E-03 3.12030889381E-03 3.36301471718E-03 3.62457834482E-03 3.90646207363E-03 4.21024111430E-03 4.53761232498E-03 4.89040346311E-03 5.27058321751E-03 5.68027199495E-03 6.12175341419E-03 6.59748682959E-03 7.11012062050E-03 7.66250653944E-03 8.25771515837E-03 8.89905230702E-03 9.59007690443E-03 1.03346199196E-02 1.11368047675E-02 1.20010692244E-02 1.29321887161E-02 1.39353015157E-02 1.50159354506E-02 1.61800366096E-02 1.74339999948E-02 1.87847021034E-02 2.02395359508E-02 2.18064480898E-02 2.34939782100E-02 2.53113012046E-02 2.72682716671E-02 2.93754713502E-02 3.16442590858E-02 3.40868236992E-02 3.67162397452E-02 3.95465259334E-02 4.25927067200E-02 4.58708762954E-02 4.93982654765E-02 5.31933110087E-02 5.72757268905E-02 6.16665778867E-02 6.63883540973E-02 7.14650464510E-02 7.69222222882E-02 8.27870997393E-02 8.90886203575E-02 9.58575178966E-02 1.03126381936E-01 1.10929714190E-01 1.19303974600E-01 1.28287614999E-01 1.37921095917E-01 1.48246882892E-01 1.59309417409E-01 1.71155056126E-01 1.83831972724E-01 1.97390013605E-01 2.11880499239E-01 2.27355960906E-01 2.43869800548E-01 2.61475861808E-01 2.80227895875E-01 3.00178906722E-01 3.21380356586E-01 3.43881211089E-01 3.67726802624E-01 3.92957486642E-01 4.19607066120E-01 4.47700957209E-01 4.77254067767E-01 5.08268362660E-01 5.40730088214E-01 5.74606632972E-01 6.09843005617E-01 6.46357917132E-01 6.84039466166E-01 7.22740438141E-01 7.62273248676E-01 8.02404585789E-01 8.42849834678E-01 8.83267409598E-01 9.23253161580E-01 9.62335089430E-01 9.99968647098E-01 1.03553301686E+00 1.06832880643E+00 1.09757771923E+00 1.12242484895E+00 1.14194434570E+00 1.15514928864E+00 1.16100666901E+00 1.15845841113E+00 1.14644932876E+00 1.12396278778E+00 1.09006459479E+00 1.04395521182E+00 9.85029753323E-01 9.12944312392E-01 8.27685928656E-01 7.29641921670E-01 6.19662365404E-01 4.99107213017E-01 3.69867147020E-01 2.34344895041E-01 9.53820066804E-02 -4.38843002022E-02 -1.80247503484E-01 -3.10748394358E-01 -4.33076497094E-01 -5.46029432556E-01 -6.49970120282E-01 -7.47174020114E-01 -8.41895455572E-01 -9.39906556746E-01 -1.04718632213E+00 -1.16738932706E+00 -1.29776289000E+00 -1.42342093894E+00 -1.50972186837E+00 -1.53771234655E+00 -1.45316688489E+00 -1.18559491076E+00 -7.07009564841E-01 -1.65747811834E-01 8.39054295042E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 12 Number of nonzero Dij 1 1 2.22757816326E+01 1 2 -5.12800750666E+00 1 3 1.22489807665E+01 2 2 -5.11535718643E-01 2 3 -4.01674388929E+00 3 3 -1.72050231320E+00 4 4 2.31491498927E+01 4 5 -3.23205785707E+01 5 5 4.32591292604E+01 6 6 5.06898497757E+00 6 7 -3.89652282790E+00 7 7 3.00051462460E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) 1.79874106443E+00 Q_int 0.00000000000E+00 1.34825856928E-15 5.53042362853E-15 1.27617834042E-14 2.32704360102E-14 3.72979910783E-14 5.51003084985E-14 7.69482761985E-14 1.03128628995E-13 1.33944810654E-13 1.69717881400E-13 2.10787473246E-13 2.57512795622E-13 3.10273693914E-13 3.69471763665E-13 4.35531523320E-13 5.08901648565E-13 5.90056271438E-13 6.79496347583E-13 7.77751095179E-13 8.85379509251E-13 1.00297195528E-12 1.13115184619E-12 1.27057740712E-12 1.42194353234E-12 1.58598373932E-12 1.76347222481E-12 1.95522602823E-12 2.16210730795E-12 2.38502573640E-12 2.62494101988E-12 2.88286554980E-12 3.15986719203E-12 3.45707222140E-12 3.77566840908E-12 4.11690827043E-12 4.48211248194E-12 4.87267347572E-12 5.29005922084E-12 5.73581720114E-12 6.21157859962E-12 6.71906270016E-12 7.26008151760E-12 7.83654466819E-12 8.45046449260E-12 9.10396144466E-12 9.79926975946E-12 1.05387434152E-11 1.13248624039E-11 1.21602393273E-11 1.30476263336E-11 1.39899224142E-11 1.49901810777E-11 1.60516184208E-11 1.71776216176E-11 1.83717578468E-11 1.96377836819E-11 2.09796549658E-11 2.24015371966E-11 2.39078164496E-11 2.55031108643E-11 2.71922827240E-11 2.89804511603E-11 3.08730055129E-11 3.28756193797E-11 3.49942653919E-11 3.72352307520E-11 3.96051335733E-11 4.21109400633E-11 4.47599825922E-11 4.75599786950E-11 5.05190510527E-11 5.36457485036E-11 5.69490681389E-11 6.04384785366E-11 6.41239441935E-11 6.80159512158E-11 7.21255343342E-11 7.64643053106E-11 8.10444828083E-11 8.58789238014E-11 9.09811566010E-11 9.63654155831E-11 1.02046677705E-10 1.08040700901E-10 1.14364064454E-10 1.21034211452E-10 1.28069493416E-10 1.35489217244E-10 1.43313694550E-10 1.51564293562E-10 1.60263493673E-10 1.69434942811E-10 1.79103517756E-10 1.89295387557E-10 2.00038080215E-10 2.11360552796E-10 2.23293265143E-10 2.35868257390E-10 2.49119231452E-10 2.63081636709E-10 2.77792760095E-10 2.93291820820E-10 3.09620069955E-10 3.26820895147E-10 3.44939930706E-10 3.64025173354E-10 3.84127103925E-10 4.05298815315E-10 4.27596147012E-10 4.51077826533E-10 4.75805618133E-10 5.01844479151E-10 5.29262724394E-10 5.58132198959E-10 5.88528459935E-10 6.20530967448E-10 6.54223285502E-10 6.89693293152E-10 7.27033406513E-10 7.66340812180E-10 8.07717712626E-10 8.51271584209E-10 8.97115448427E-10 9.45368157102E-10 9.96154692211E-10 1.04960648110E-09 1.10586172791E-09 1.16506576198E-09 1.22737140417E-09 1.29293935199E-09 1.36193858448E-09 1.43454678787E-09 1.51095080316E-09 1.59134709655E-09 1.67594225415E-09 1.76495350202E-09 1.85860925286E-09 1.95714968086E-09 2.06082732599E-09 2.16990772931E-09 2.28467010087E-09 2.40540802198E-09 2.53243018339E-09 2.66606116142E-09 2.80664223398E-09 2.95453223831E-09 3.11010847290E-09 3.27376764558E-09 3.44592687032E-09 3.62702471514E-09 3.81752230385E-09 4.01790447421E-09 4.22868099564E-09 4.45038784933E-09 4.68358857408E-09 4.92887568113E-09 5.18687214163E-09 5.45823295039E-09 5.74364676993E-09 6.04383765876E-09 6.35956688841E-09 6.69163485367E-09 7.04088308079E-09 7.40819633873E-09 7.79450485871E-09 8.20078666764E-09 8.62807004118E-09 9.07743608276E-09 9.55002143477E-09 1.00470211289E-08 1.05696915826E-08 1.11193537496E-08 1.16973964311E-08 1.23052797584E-08 1.29445388522E-08 1.36167876715E-08 1.43237230584E-08 1.50671289912E-08 1.58488810557E-08 1.66709511452E-08 1.75354124021E-08 1.84444444129E-08 1.94003386692E-08 2.04055043097E-08 2.14624741556E-08 2.25739110564E-08 2.37426145606E-08 2.49715279291E-08 2.62637455075E-08 2.76225204774E-08 2.90512730043E-08 3.05535988046E-08 3.21332781502E-08 3.37942853370E-08 3.55407986370E-08 3.73772107622E-08 3.93081398647E-08 4.13384411003E-08 4.34732187862E-08 4.57178391815E-08 4.80779439233E-08 5.05594641514E-08 5.31686353586E-08 5.59120130007E-08 5.87964889090E-08 6.18293085427E-08 6.50180891269E-08 6.83708387213E-08 7.18959762650E-08 7.56023526512E-08 7.94992728812E-08 8.35965193550E-08 8.79043763566E-08 9.24336557937E-08 9.71957242587E-08 1.02202531477E-07 1.07466640212E-07 1.13001257709E-07 1.18820268745E-07 1.24938270375E-07 1.31370608466E-07 1.38133416096E-07 1.45243653925E-07 1.52719152640E-07 1.60578657571E-07 1.68841875594E-07 1.77529524451E-07 1.86663384581E-07 1.96266353620E-07 2.06362503698E-07 2.16977141663E-07 2.28136872402E-07 2.39869665410E-07 2.52204924761E-07 2.65173562681E-07 2.78808076884E-07 2.93142631877E-07 3.08213144434E-07 3.24057373452E-07 3.40715014415E-07 3.58227798699E-07 3.76639597974E-07 3.95996533955E-07 4.16347093783E-07 4.37742251318E-07 4.60235594659E-07 4.83883460193E-07 5.08745073527E-07 5.34882697636E-07 5.62361788618E-07 5.91251159426E-07 6.21623151999E-07 6.53553818224E-07 6.87123110164E-07 7.22415080053E-07 7.59518090539E-07 7.98525035705E-07 8.39533573430E-07 8.82646369655E-07 9.27971355180E-07 9.75621995627E-07 1.02571757524E-06 1.07838349525E-06 1.13375158751E-06 1.19196044424E-06 1.25315576468E-06 1.31749071950E-06 1.38512633386E-06 1.45623189023E-06 1.53098535170E-06 1.60957380715E-06 1.69219393912E-06 1.77905251574E-06 1.87036690791E-06 1.96636563287E-06 2.06728892578E-06 2.17338934054E-06 2.28493238143E-06 2.40219716709E-06 2.52547712865E-06 2.65508074354E-06 2.79133230699E-06 2.93457274307E-06 3.08516045730E-06 3.24347223302E-06 3.40990417367E-06 3.58487269338E-06 3.76881555841E-06 3.96219298192E-06 4.16548877489E-06 4.37921155610E-06 4.60389602405E-06 4.84010429418E-06 5.08842730463E-06 5.34948629404E-06 5.62393435515E-06 5.91245806807E-06 6.21577921723E-06 6.53465659645E-06 6.86988790649E-06 7.22231174987E-06 7.59280972808E-06 7.98230864617E-06 8.39178283049E-06 8.82225656518E-06 9.27480665368E-06 9.75056511141E-06 1.02507219967E-05 1.07765283867E-05 1.13292995060E-05 1.19104180154E-05 1.25213374699E-05 1.31635859531E-05 1.38387698986E-05 1.45485781072E-05 1.52947859701E-05 1.60792599079E-05 1.69039620387E-05 1.77709550839E-05 1.86824075266E-05 1.96405990340E-05 2.06479261581E-05 2.17069083282E-05 2.28201941512E-05 2.39905680344E-05 2.52209571483E-05 2.65144387458E-05 2.78742478576E-05 2.93037853808E-05 3.08066265835E-05 3.23865300443E-05 3.40474470512E-05 3.57935314814E-05 3.76291501878E-05 3.95588939189E-05 4.15875887970E-05 4.37203083864E-05 4.59623863789E-05 4.83194299306E-05 5.07973336822E-05 5.34022944977E-05 5.61408269593E-05 5.90197796556E-05 6.20463523066E-05 6.52281137642E-05 6.85730209378E-05 7.20894386885E-05 7.57861607439E-05 7.96724316846E-05 8.37579700583E-05 8.80529926782E-05 9.25682401673E-05 9.73150038120E-05 1.02305153792E-04 1.07551168859E-04 1.13066167532E-04 1.18863940898E-04 1.24958987088E-04 1.31366547527E-04 1.38102645032E-04 1.45184123873E-04 1.52628691882E-04 1.60454964721E-04 1.68682512417E-04 1.77331908287E-04 1.86424780366E-04 1.95983865470E-04 2.06033066035E-04 2.16597509864E-04 2.27703612937E-04 2.39379145437E-04 2.51653301169E-04 2.64556770524E-04 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